magnesium;ethyl 3-ethynyl-3-hydroxycyclobutane-1-carboxylate;ethyl 3-oxocyclobutane-1-carboxylate;ethyne;bromide

C18H23BrMgO6 — CID 158731895

IUPACmagnesium;ethyl 3-ethynyl-3-hydroxycyclobutane-1-carboxylate;ethyl 3-oxocyclobutane-1-carboxylate;ethyne;bromide
SMILESC#CC1(O)CC(C(=O)OCC)C1.CCOC(=O)C1CC(=O)C1.[Br-].[C-]#C.[Mg+2]
InChIInChI=1S/C9H12O3.C7H10O3.C2H.BrH.Mg/c1-3-9(11)5-7(6-9)8(10)12-4-2;1-2-10-7(9)5-3-6(8)4-5;1-2;;/h1,7,11H,4-6H2,2H3;5H,2-4H2,1H3;1H;1H;/q;;-1;;+2/p-1
InChIKeyQDLRMBFHFVWADW-UHFFFAOYSA-M
MW439.59 g/mol
LogP-2.32
Rot. Bonds4

About magnesium;ethyl 3-ethynyl-3-hydroxycyclobutane-1-carboxylate;ethyl 3-oxocyclobutane-1-carboxylate;ethyne;bromide

magnesium;ethyl 3-ethynyl-3-hydroxycyclobutane-1-carboxylate;ethyl 3-oxocyclobutane-1-carboxylate;ethyne;bromide (PubChem CID 158731895) has the molecular formula C18H23BrMgO6 and a molecular weight of 439.59 g/mol. Its IUPAC name is magnesium;ethyl 3-ethynyl-3-hydroxycyclobutane-1-carboxylate;ethyl 3-oxocyclobutane-1-carboxylate;ethyne;bromide.

Molecular Properties

Compound Namemagnesium;ethyl 3-ethynyl-3-hydroxycyclobutane-1-carboxylate;ethyl 3-oxocyclobutane-1-carboxylate;ethyne;bromide
PubChem CID158731895
Molecular FormulaC18H23BrMgO6
Molecular Weight439.59 g/mol
Exact Mass438.05
IUPAC Namemagnesium;ethyl 3-ethynyl-3-hydroxycyclobutane-1-carboxylate;ethyl 3-oxocyclobutane-1-carboxylate;ethyne;bromide
SMILESC#CC1(O)CC(C(=O)OCC)C1.CCOC(=O)C1CC(=O)C1.[Br-].[C-]#C.[Mg+2]
InChIInChI=1S/C9H12O3.C7H10O3.C2H.BrH.Mg/c1-3-9(11)5-7(6-9)8(10)12-4-2;1-2-10-7(9)5-3-6(8)4-5;1-2;;/h1,7,11H,4-6H2,2H3;5H,2-4H2,1H3;1H;1H;/q;;-1;;+2/p-1
InChIKeyQDLRMBFHFVWADW-UHFFFAOYSA-M
XLogP-2.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 5-2.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze magnesium;ethyl 3-ethynyl-3-hydroxycyclobutane-1-carboxylate;ethyl 3-oxocyclobutane-1-carboxylate;ethyne;bromide with MolForge

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Related Compounds

ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 73030532
ethyl 7-oxospiro[3.5]nonane-2-carboxylate
CID 171536506
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl 3-(aminomethyl)-3-hydroxycyclobutane-1-carboxylate
CID 139016609
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
lithium;ethyl 3,4-dimethylcyclopent-3-ene-1-carboxylate;chloride
CID 139342927
ethyl 3-(4-bromophenyl)-3-hydroxycyclobutane-1-carboxylate
CID 140860812
ethyl (1S)-5-ethynyl-1,6,6-trimethyl-2-oxobicyclo[3.1.0]hexane-3-carboxylate
CID 143419762
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
ethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate
CID 21276347
ethyl (1S,3S)-1-hydroxybicyclo[3.1.0]hexane-3-carboxylate
CID 12003105
ethyl 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-carboxylate
CID 151449279

Frequently Asked Questions

What is the IUPAC name of magnesium;ethyl 3-ethynyl-3-hydroxycyclobutane-1-carboxylate;ethyl 3-oxocyclobutane-1-carboxylate;ethyne;bromide?
The IUPAC name of magnesium;ethyl 3-ethynyl-3-hydroxycyclobutane-1-carboxylate;ethyl 3-oxocyclobutane-1-carboxylate;ethyne;bromide (CID 158731895) is magnesium;ethyl 3-ethynyl-3-hydroxycyclobutane-1-carboxylate;ethyl 3-oxocyclobutane-1-carboxylate;ethyne;bromide.
What is the SMILES notation for magnesium;ethyl 3-ethynyl-3-hydroxycyclobutane-1-carboxylate;ethyl 3-oxocyclobutane-1-carboxylate;ethyne;bromide?
The canonical SMILES for magnesium;ethyl 3-ethynyl-3-hydroxycyclobutane-1-carboxylate;ethyl 3-oxocyclobutane-1-carboxylate;ethyne;bromide is C#CC1(O)CC(C(=O)OCC)C1.CCOC(=O)C1CC(=O)C1.[Br-].[C-]#C.[Mg+2].
What is the InChIKey of magnesium;ethyl 3-ethynyl-3-hydroxycyclobutane-1-carboxylate;ethyl 3-oxocyclobutane-1-carboxylate;ethyne;bromide?
The InChIKey is QDLRMBFHFVWADW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3.C7H10O3.C2H.BrH.Mg/c1-3-9(11)5-7(6-9)8(10)12-4-2;1-2-10-7(9)5-3-6(8)4-5;1-2;;/h1,7,11H,4-6H2,2H3;5H,2-4H2,1H3;1H;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;ethyl 3-ethynyl-3-hydroxycyclobutane-1-carboxylate;ethyl 3-oxocyclobutane-1-carboxylate;ethyne;bromide?
magnesium;ethyl 3-ethynyl-3-hydroxycyclobutane-1-carboxylate;ethyl 3-oxocyclobutane-1-carboxylate;ethyne;bromide has a molecular weight of 439.59 g/mol, XLogP of -2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;ethyl 3-ethynyl-3-hydroxycyclobutane-1-carboxylate;ethyl 3-oxocyclobutane-1-carboxylate;ethyne;bromide is sourced from PubChem (CID 158731895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).